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Ep300/CREBBP-IN-3

E3L063324
Internal ID: BDB063324
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB063324/BDB063324.sdf
Basic Properties
Compound ID
E3L063324
Internal ID
BDB063324
Molecular formula
C26H25F4N5O3
Molecular weight
531.510000
Exact mass
531.189353
XLogP
4.4825
TPSA
108.0500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 21.00000000 nM
2 activity record(s) imported
InChIKey
KBEWWRZSPXHLHF-YLJYHZDGSA-N
SMILES
O=C(Nc1ccc2[nH]ncc2n1)[C@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(C(=O)C(F)(F)F)cc2)CCCCC1
Aliases
BDBM50616189 (preferred) Ep300/CREBBP-IN-3 (source_name) BDBM50616189 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50616189 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616189 Open - 10.1021/acs.jmedchem.2c01641 PMID: 36572866
PubChem CID142504215 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc2[nH]ncc2n1)[C@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(C(=O)C(F)(F)F)cc2)CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063324/BDB063324.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063324/BDB063324.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063324/BDB063324.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063324/BDB063324.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063324/BDB063324.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50616189 IC50 56 nM High DOI: 10.1021/acs.jmedchem.2c01641
PMID: 36572866 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50616189 IC50 21 nM High DOI: 10.1021/acs.jmedchem.2c01641
PMID: 36572866 		1